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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	D2D	¹A₁

	hartrees
Energy at 0K	-184.732225
Energy at 298.15K	-184.735963
HF Energy	-184.485293
Nuclear repulsion energy	98.200698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3368	2.47
2	A	3604	3204	3.35
3	A	2544	2261	0.12
4	A	1875	1667	6.91
5	A	1396	1241	1.49
6	A	1069	950	23.32
7	A	736	655	1.81
8	A	372	330	0.05
9	A	231	206	1.75
10	A	146	130	62.96
11	B	3788	3367	1.68
12	B	3606	3206	3.49
13	B	1870	1662	11.36
14	B	1394	1239	0.78
15	B	1346	1196	5.85
16	B	1021	908	167.68
17	B	382	339	11.88
18	B	234	208	11.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.609	0.032
C2	-0.007	-0.609	0.032
N3	-0.007	2.009	-0.081
N4	0.007	-2.009	-0.081
H5	-0.308	2.500	0.794
H6	0.897	2.414	-0.422
H7	0.308	-2.500	0.794
H8	-0.897	-2.414	-0.422

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2178	1.4052	2.6208	2.0628	2.0635	3.2148	3.1877
C2	1.2178		2.6208	1.4052	3.2148	3.1877	2.0628	2.0635
N3	1.4052	2.6208		4.0190	1.0473	1.0473	4.6042	4.5251
N4	2.6208	1.4052	4.0190		4.6042	4.5251	1.0473	1.0473
H5	2.0628	3.2148	1.0473	4.6042		1.7141	5.0375	5.0964
H6	2.0635	3.1877	1.0473	4.5251	1.7141		5.0964	5.1507
H7	3.2148	2.0628	4.6042	1.0473	5.0375	5.0964		1.7141
H8	3.1877	2.0635	4.5251	1.0473	5.0964	5.1507	1.7141

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.228	C1	N3	H5	113.710
C1	N3	H6	113.773	C2	C1	N3	175.228
C2	N4	H7	113.710	C2	N4	H8	113.773
H5	N3	H6	109.840	H7	N4	H8	109.840

	hartrees
Energy at 0K	-184.706138
Energy at 298.15K
HF Energy	-184.479891
Nuclear repulsion energy	100.171607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3840	3413	0.00
2	A₁	2715	2413	0.00
3	A₁	1793	1594	0.00
4	A₁	841	748	0.00
5	B₁	419	372	0.00
6	B₂	3851	3423	40.59
7	B₂	1803	1603	8.39
8	B₂	1481	1316	74.28
9	E	4044	3594	6.00
9	E	4044	3594	6.00
10	E	1212	1077	1.78
10	E	1212	1077	1.78
11	E	410	365	0.09
11	E	410	365	0.09
12	E	237	210	9.13
12	E	237	210	9.13
13	E	770i	685i	316.12
13	E	770i	685i	316.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
N3	0.000	0.000	1.986
N4	0.000	0.000	-1.986
H5	0.000	0.879	2.521
H6	0.000	-0.879	2.521
H7	0.879	0.000	-2.521
H8	-0.879	0.000	-2.521

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2138	1.3788	2.5926	2.1069	2.1069	3.2496	3.2496
C2	1.2138		2.5926	1.3788	3.2496	3.2496	2.1069	2.1069
N3	1.3788	2.5926		3.9713	1.0297	1.0297	4.5921	4.5921
N4	2.5926	1.3788	3.9713		4.5921	4.5921	1.0297	1.0297
H5	2.1069	3.2496	1.0297	4.5921		1.7585	5.1940	5.1940
H6	2.1069	3.2496	1.0297	4.5921	1.7585		5.1940	5.1940
H7	3.2496	2.1069	4.5921	1.0297	5.1940	5.1940		1.7585
H8	3.2496	2.1069	4.5921	1.0297	5.1940	5.1940	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.359
C1	N3	H6	121.359	C2	C1	N3	180.000
C2	N4	H7	121.359	C2	N4	H8	121.359
H5	N3	H6	117.283	H7	N4	H8	117.283

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)